Abstract
In this work we investigate the adsorption of chlorinated methanes (CHxCl4-x, x=0-4) in a representative layer-pillar Metal-Organic Framework (MOF), the flexible MOF Ni2(ndc)2(dabco) (ndc = 2,6-nap...
Highlights
In this work we investigate the adsorption of chlorinated methanes (CHxCl4–x, x = 0 − 4) in a representative layer-pillar MetalOrganic Framework (MOF), the flexible MOF Ni2(ndc)2(dabco), known as DUT-8(Ni)
Our ligand field molecular mechanics (LFMM) simulations show that, counter-intuitively, the host-guest interactions are mainly characterized by London dispersion, despite the molecular dipole moments reaching magnitudes as large as water
We recently presented the possibility to perform molecular dynamics (MD) simulations of DUT8-(Ni) by employing Ligand Field Molecular Mechanics (LFMM) for the description of the metal nodes.[25]
Summary
A thoroughly investigated representative of breathing flexible Metal-Organic Frameworks (MOFs),[1,2,3,4,5,6] sometimes referred to as thirdgeneration MOFs,[7,8,9] is the layered pillar MOF Ni2(ndc)2(dabco) (ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]octane), known as DUT-8(Ni).[10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27] It consists of layers of Ni2(COO)[4] paddle wheel nodes interconnected by ndc linkers (Figure 1). Alzahrani and Deeth lately confirmed the applicability of LFMM for the description of flexibility in MOFs. 29
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